Citation: Ming Chu, Jun-li Zhu, Li-quan Wang, Jia-ping Lin, Lei Du, Chun-hua Cai. Accelerating the Design and Synthesis of Heat-resistant Silicon-containing Arylacetylene Resins by a Material Genome Approach[J]. Acta Polymerica Sinica, ;2019, 50(11): 1211-1219. doi: 10.11777/j.issn1000-3304.2019.19076 shu

Accelerating the Design and Synthesis of Heat-resistant Silicon-containing Arylacetylene Resins by a Material Genome Approach

Shanghai Key Laboratory of Advanced Polymeric Materials, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237

Corresponding author: Li-quan Wang, lq_wang@ecust.edu.cn Jia-ping Lin, jlin@ecust.edu.cn
Received Date: 16 April 2019
Revised Date: 10 May 2019
Available Online: 12 June 2019

We developped a material genome approach to accelerate the design and synthesis of novel heat-resistant silicon-containing arylacetylene resins. The material genome approach is based on the consideration that silicon-containing arylacetylene resins can be regard as a combination of silane and diyne units which can be defined as genes used for combination screening. The approach presented here contains two steps. In the first step, various kinds of diynes were collected from the chemical database as candidate structures; the bond dissociation energy (BDE) reflecting heat resistance of resins was calculated; the candidate structures were preliminarily screened with the criteria of BDE; and finally 16 diynes with high BDE were obtained. In the second step, LUMO-HOMO and 50% decomposition temperature (T_d50) were calculated by density functional theory and molecular connection index method, respectively; and the optimized gene was obtained out of 16 candidate structures. The screened resin is poly(diphenylsilylene-ethynylene-naphthalene-ethynylene) (abbreviated as PSNP) containing the gene of 2,7-diethynylnaphthalene. To verify the screened results, we first synthsized the PSNP by Sonogashira coupling of dichlorodiphenylsilane and 2,7-diethynylnaphthalene. The molecular structure of PSNP resin was characterized by Fourier transform infrared spectroscopy (FTIR) and nuclear magnetic resonance (¹H-NMR). The curing process of PSNP resin was studied by differential scanning calorimetry (DSC). The results show that the curing peak temperature (T_peak) of PSNP and the enthalpy of exothermic reaction are 212 °C and 173.8 J/g, respectively, which are lower than those of traditional poly(silylene-acetylenearyleneacetylene) resin (PSA). The cured PSNP resin exhibits excellent heat-resistance, where the 5% decomposition temperature (T_d5) of the cured PSNP resin is 561 °C. The properties of the resin are consistent with the theoretical design results, which confirms the validity of material genome method for structural screening of new silicon-containing arylacetylene resins.
- Material genome approach,
- Silicon-containing arylacetylene,
- Curing temperature,
- Heat resistance
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